ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5715754

Chemical ID:

5715754

Name [?]:

N-(4-chloro-2-fluoro-phenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

SMILES [?]:

c1ccc(cc1)n2cnnc2SCC(=O)Nc3ccc(cc3F)Cl

InChi [?]:

InChI=1/C16H12ClFN4OS/c17-11-6-7-14(13(18)8-11)20-15(23)9-24-16-21-19-10-22(16)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,20,23)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,19,18,21,13,8,20,4,22,17,14,11,24,23,9,16,10,7,15,12/E:(2,3)(4,5)/rA:24nCCCCCCNCNNCSCCONCCCCCCFCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₂ClFN₄OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4649
Area:	557.051
Solvation:	-3.46133
Coulombic:	-36.3067

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	362.81
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.93
LogP (Chemaxon):	2.42

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value